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Title: Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
Author: Amoza Dávila, Martín
Maxwell Villacorta, Lindley Andrés
Aliaga-Alcalde, Núria
Gómez Coca, Silvia
Ruiz Sabín, Eliseo
Keywords: Propietats magnètiques
Magnetic properties
Issue Date: 28-Sep-2021
Publisher: Wiley-VCH
Abstract: We report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non-Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. The analysis of the spin relaxation shows an important participation of quantum tunnelling, Raman, direct and local-mode mechanisms which depend on temperature and the external field conditions. The calculation of spin-phonon coupling constants for the vibrational modes shows that the first vibrational mode, despite having a low spin-phonon constant, is the most efficient process for the spin relaxation at low temperatures. In such conditions, vibrational modes with higher spin-phonon coupling constants are not populated. Additionally, the vibrational energy of this first mode is in excellent agreement with the experimental fitted value obtained from the local-mode mechanism.
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It is part of: Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447
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ISSN: 0947-6539
Appears in Collections:Articles publicats en revistes (Química Inorgànica i Orgànica)

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